3-aminopropyl (2S)-2,4-diamino-4-oxobutanoate

C7H15N3O3 — CID 139681712

IUPAC3-aminopropyl (2S)-2,4-diamino-4-oxobutanoate
SMILESNCCCOC(=O)[C@@H](N)CC(N)=O
InChIInChI=1S/C7H15N3O3/c8-2-1-3-13-7(12)5(9)4-6(10)11/h5H,1-4,8-9H2,(H2,10,11)/t5-/m0/s1
InChIKeyCTOZCYJNGSZQNK-YFKPBYRVSA-N
MW189.21 g/mol
LogP-1.92
Rot. Bonds6

About 3-aminopropyl (2S)-2,4-diamino-4-oxobutanoate

3-aminopropyl (2S)-2,4-diamino-4-oxobutanoate (PubChem CID 139681712) has the molecular formula C7H15N3O3 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-aminopropyl (2S)-2,4-diamino-4-oxobutanoate.

Molecular Properties

Compound Name3-aminopropyl (2S)-2,4-diamino-4-oxobutanoate
PubChem CID139681712
Molecular FormulaC7H15N3O3
Molecular Weight189.21 g/mol
Exact Mass189.11
IUPAC Name3-aminopropyl (2S)-2,4-diamino-4-oxobutanoate
SMILESNCCCOC(=O)[C@@H](N)CC(N)=O
InChIInChI=1S/C7H15N3O3/c8-2-1-3-13-7(12)5(9)4-6(10)11/h5H,1-4,8-9H2,(H2,10,11)/t5-/m0/s1
InChIKeyCTOZCYJNGSZQNK-YFKPBYRVSA-N
XLogP-1.92
TPSA121.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-1.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl (2S)-2,4-diamino-4-oxobutanoate
CID 87512081
4-aminobutyl (2S)-2,5-diamino-5-oxopentanoate
CID 139681694
2-[(2S)-2,4-diamino-4-oxobutanoyl]oxyethanesulfonic acid
CID 174360579
12-aminododecyl (2S)-2,6-diaminohexanoate
CID 175019301
3-aminopropyl 2-methylpropanoate
CID 59078098
(3S)-3,7-diaminoheptanamide
CID 165481888
2-aminoethanol;2,4-diamino-4-oxobutanoic acid
CID 174977424
octadecyl (2R)-2,6-diaminohexanoate
CID 98551343
nonadecyl (2S)-2,6-diaminohexanoate
CID 54272011
butyl 2,7-diaminoheptanoate;hydrochloride
CID 87990912
pentyl 2-amino-4-oxopentanoate
CID 154083571
2-(3-aminopropoxy)acetamide
CID 62344224

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl (2S)-2,4-diamino-4-oxobutanoate?
The IUPAC name of 3-aminopropyl (2S)-2,4-diamino-4-oxobutanoate (CID 139681712) is 3-aminopropyl (2S)-2,4-diamino-4-oxobutanoate.
What is the SMILES notation for 3-aminopropyl (2S)-2,4-diamino-4-oxobutanoate?
The canonical SMILES for 3-aminopropyl (2S)-2,4-diamino-4-oxobutanoate is NCCCOC(=O)[C@@H](N)CC(N)=O.
What is the InChIKey of 3-aminopropyl (2S)-2,4-diamino-4-oxobutanoate?
The InChIKey is CTOZCYJNGSZQNK-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H15N3O3/c8-2-1-3-13-7(12)5(9)4-6(10)11/h5H,1-4,8-9H2,(H2,10,11)/t5-/m0/s1.
What are the key properties of 3-aminopropyl (2S)-2,4-diamino-4-oxobutanoate?
3-aminopropyl (2S)-2,4-diamino-4-oxobutanoate has a molecular weight of 189.21 g/mol, XLogP of -1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl (2S)-2,4-diamino-4-oxobutanoate is sourced from PubChem (CID 139681712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).